Mrv0541 02241201412D          

 33 32  0  0  1  0            999 V2000
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   23.7866   -5.7663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1115   -5.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1369   -5.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4364   -5.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2598   -6.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8119   -5.3766    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.4222   -4.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2017   -6.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4871   -4.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1622   -5.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8373   -4.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5124   -5.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3744   -6.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3992   -6.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1137   -6.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8282   -6.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4006   -6.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1151   -6.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8295   -6.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4019   -6.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1164   -6.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5453   -6.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5453   -7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
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 23 22  1  0  0  0  0
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 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
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 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
  6 32  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011475

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h7-8,22,25H,2-6,9-21,24H2,1H3,(H,27,28)/b8-7-/t22-/m1/s1

> <INCHI_KEY>
CZYOFWNORPEFDG-KOIKXXGWSA-N

> <FORMULA>
C23H46NO7P

> <MOLECULAR_WEIGHT>
479.5876

> <EXACT_MASS>
479.301189343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.990534920668416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.057077128660344

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269652388977

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175866

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
127.73109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011475

> <GENERIC_NAME>
LysoPE(0:0/18:1(11Z))

$$$$